2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine

C8H13N3O — CID 174279435

IUPAC2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine
SMILESCC(C)(N)Cc1cncc[n+]1[O-]
InChIInChI=1S/C8H13N3O/c1-8(2,9)5-7-6-10-3-4-11(7)12/h3-4,6H,5,9H2,1-2H3
InChIKeyMBCCDZLHTMGZQM-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.01
Rot. Bonds2

About 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine

2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine (PubChem CID 174279435) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine
PubChem CID174279435
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine
SMILESCC(C)(N)Cc1cncc[n+]1[O-]
InChIInChI=1S/C8H13N3O/c1-8(2,9)5-7-6-10-3-4-11(7)12/h3-4,6H,5,9H2,1-2H3
InChIKeyMBCCDZLHTMGZQM-UHFFFAOYSA-N
XLogP-0.01
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine?
The IUPAC name of 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine (CID 174279435) is 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine?
The canonical SMILES for 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine is CC(C)(N)Cc1cncc[n+]1[O-].
What is the InChIKey of 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine?
The InChIKey is MBCCDZLHTMGZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8(2,9)5-7-6-10-3-4-11(7)12/h3-4,6H,5,9H2,1-2H3.
What are the key properties of 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine?
2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine has a molecular weight of 167.21 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-oxidopyrazin-1-ium-2-yl)propan-2-amine is sourced from PubChem (CID 174279435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).